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Quantitative structure activity relationship studies of potent Endothelin-A receptor antagonist for the treatment of pulmonary arterial hypertension

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Title Quantitative structure activity relationship studies of potent Endothelin-A receptor antagonist for the treatment of pulmonary arterial hypertension
 
Creator Sharma, Pragya
Paliwal, Sarvesh
Sharma, Suman
Chauhan, Neha
Jain, Smita
 
Subject Endothelin-A receptor antagonists
Quantitative structure activity relationship
Statistical analysis
Pulmonary arterial hypertension
 
Description 190-202
A traditional physicochemical descriptors-based QSAR analysis has been conducted on a data-set of Endothelin-A
receptor antagonists for the treatment of pulmonary arterial hypertension. A variety of statistical techniques, including nonlinear
techniques like artificial neural networks and linear analytical techniques i.e., ‘Multiple Linear Regression’ and
‘Partial Least Squares’ are implicated in current research. The development models have then been put through a validation
process including the leave one out, which supported their high predictability and accuracy. A few statistical parameters
have been used to build the model’s predictive power and the resulting model has been found to have good statistical values,
such as s=0.40, f=48.75, r=0.87, r2=0.77, r2CV=0.71 for training set. Three descriptors, including logP (whole molecule),
total lipole (whole molecule), VAMP LUMO (whole molecule) are made relevant by the general model, which offers
insightful information. As new results, these traits may be successfully used for the modelling and screening of new
endothelin-A receptor antagonists that are active hypertensive drugs.
 
Date 2024-02-21T07:25:39Z
2024-02-21T07:25:39Z
2024-02
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63372
https://doi.org/10.56042/ijc.v63i2.6141
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(02) [Feb 2024]